# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/464bd483-3e6e-4e28-b48e-a1098f548a61/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for YbHfO3 / Pnma (62) / materials id 780387](https://mdr.nims.go.jp/datasets/3d01c6df-eaaf-42f5-a5e8-0461f643ad6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Yb Hf O   1.0     5.6581541700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8224070899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4372674400000003 Yb Hf O   4   4  12Direct   0.0578279700000000  0.2500000000000000  0.4822739400000000   0.4421720300000000  0.7500000000000000  0.9822739400000000   0.5578279700000000  0.2500000000000000  0.0177260600000000   0.9421720300000000  0.7500000000000000  0.5177260600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0432961000000000  0.7500000000000000  0.1141992400000000   0.1990876400000000  0.5608798699999999  0.6960420400000000   0.1990876400000000  0.9391201300000001  0.6960420400000000   0.3009123600000000  0.0608798700000000  0.1960420400000000   0.3009123600000000  0.4391201300000000  0.1960420400000000   0.4567039000000000  0.2500000000000000  0.6141992400000000   0.5432960999999998  0.7500000000000000  0.3858007600000000   0.6990876400000000  0.5608798699999999  0.8039579600000000   0.6990876400000000  0.9391201300000001  0.8039579600000000   0.8009123600000000  0.0608798700000000  0.3039579600000000   0.8009123600000000  0.4391201300000000  0.3039579600000000   0.9567039000000001  0.2500000000000000  0.8858007600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000